Background/Objectives: Protein–protein interactions (PPIs) involving oncogenic drivers remain among the most intractable targets in cancer biology due to their dynamic conformations and limited accessibility to conventional small molecules. Alt...
Three-dimensional (3D) printing is an additive manufacturing technique that creates objects under computer control. Owing to the rapid advancement of science and technology, 3D printing technology has been widely utilized in processing and manufactur...
S100B(ββ) proteins are a family of multifunctional proteins that are present in several tissues and regulate a wide variety of cellular processes. Their altered expression levels have been associated with several human diseases, such as can...
In the present study we tested, using the microscale thermophoresis technique, a small library of thionocarbamates, thiolocarbamates, sulfide and disulfide as potential lead compounds for SARS-CoV-2 Mpro drug design. The successfully identified binde...
The mechanical properties of HTPE binders have been systemically studied through combining the microstructure molecular simulations with macroscopic experiments. In this study, the crosslinking structures of HTPE binders were established by a computa...
Microtubules are highly dynamic polymers of α,β-tubulin dimers which play an essential role in numerous cellular processes such as cell proliferation and intracellular transport, making them an attractive target for cancer and neurodegener...
Human hematopoietic prostaglandin D2 synthase (HPGDS) is involved in the production of prostaglandin D2, which participates in various physiological processes, including inflammation, allergic reactions, and sleep regulation. Inhibitors of HPGDS have...
New protein–protein interactions (PPIs) are identified, but PPIs have different physicochemical properties compared with conventional targets, making it difficult to use small molecules. Peptides offer a new modality to target PPIs, but designi...
To accurately estimate the dynamic properties of the asphalt mixtures to be used in the Mechanistic-Empirical Pavement Design Guide (MEPDG), a novel neural computing model using the improved beetle antennae search was developed. Asphalt mixtures were...
Traditional asphalt mix design approaches are trial-and-error processes and are limited in their ability to find high-performance asphalt mixtures to ensure long-term highway durability. The Materials Genome Initiative (MGI) launched in 2011 is desig...
Crack healing has been studied extensively to protect reinforced concrete structures from the ingress of harmful ions. Research examining the regain in the mechanical properties of self-healing composites has focused mostly on the computation of the...
RNA-binding proteins are crucial to the function of coding and non-coding RNAs. The disruption of RNA–protein interactions is involved in many different pathological states. Several computational and experimental strategies have been developed...
Although huge numbers of investigations have been conducted for the ultraviolet (UV) aging of asphalt binder, research rarely focuses on the asphalt mixture. In order to evaluate the aging effect of UV radiation on the asphalt mixture, a dense grade...
Coronavirus Disease 2019 (COVID−19) elicited by the Severe Acute Respiratory Syndrome Coronavirus 2 (SARS−CoV−2) is calling for novel targeted drugs. Since the viral entry into host cells depends on specific interactions between the receptor−binding...
This study examines the carbonation behavior and CO2 storage potential of a Ca-rich alkali-activated binder produced entirely from industrial residues-ladle furnace slag (LFS), coal ash (CA), and cement kiln dust (CKD). The system was designed as a o...
Concrete mix design increasingly requires rapid screening of mixture proportions against mechanical and resource-efficiency targets. This study develops an explainable, cement-reduction-oriented computational screening framework based on the UCI Conc...
Heteroatom functionalization of graphene is an effective strategy for designing more sustainable lithium-ion battery electrodes, as it can tune both interfacial adhesion and the electronic features of the carbon lattice. In this work, we investigated...
The development of electronic substrates from locally available materials is critical for sustainable lunar infrastructure. This work investigates the synthesis, processing, and characterization of cyanate ester–lunar regolith simulant (CE-LRS)...
De novo drug design is a computational approach that generates novel molecular structures from atomic building blocks with no a priori relationships. Conventional methods include structure-based and ligand-based design, which depend on the properties...
Engineered small non-antibody protein scaffolds are a promising alternative to antibodies and are especially attractive for use in protein therapeutics and diagnostics. The advantages include smaller size and a more robust, single-domain structural f...
In this study, a hybrid multi-scale model has been developed for a continuous fluid bed wet granulation process by dynamically coupling computational fluid dynamics (CFD) with a discrete element model (DEM) and population balance model (PBM). In this...
3D printing technology has recently been highlighted as an innovative manufacturing process. Among various 3D printing methods, binder jetting (BJ) 3D printing is particularly known as technology used to produce the complex sand mold quickly for a ca...
Mutations in homodimeric isocitrate dehydrogenase (IDH) enzymes at specific arginine residues result in the abnormal activity to overproduce D-2 hydroxyglutarate (D-2HG), which is often projected as solid oncometabolite in cancers and other disorders...
Cobalt–copper bimetallic oxides (CoCuOx) show great potential for constructing high-performance micro-supercapacitors (MSCs) for micro-electronic applications. However, their poor conductivity and complex preparation procedures significantly hi...
Therapeutic proteins face a critical pharmacokinetic challenge: rapid clearance from circulation limits their clinical efficacy. Albumin-binding domains (ABDs) offer an elegant solution by enabling therapeutic proteins to “hitchhike” on s...
The majority of disease-associated proteins are considered “undruggable” due to the absence of well-defined binding pockets, the presence of extended interaction surfaces, and intrinsic structural disorder, which collectively limit the ef...
By combining X-ray micro-computed tomography with mercury porosimetry, the evolution of the oxygen supply, porous structure, mass loss and oxidized compositions were investigated to characterize the oxidation behavior of fine-grained graphite ET-10,...
Limestone calcined clay cement (LC3) is a sustainable alternative to ordinary Portland cement, capable of reducing the binder’s carbon footprint by 40% while satisfying all key performance metrics. The inherent compositional heterogeneity in se...
Allosteric modulation has emerged as a powerful strategy for achieving superior selectivity and safety in drug discovery and protein function regulation. Unlike highly conserved orthosteric sites, allosteric pockets are structurally diverse and less...
More than 930,000 protein–protein interactions (PPIs) have been identified in recent years, but their physicochemical properties differ from conventional drug targets, complicating the use of conventional small molecules as modalities. Cyclic p...
Increasing the amount of crushed natural and recycled fine aggregates in mortar and concrete can help to reduce depletion of resources and increase the recycling rate of construction and demolition waste. Differences in particle morphology influence...
The ability to detect and monitor amyloid deposition in the brain using non-invasive imaging techniques provides valuable insights into the early diagnosis and progression of Alzheimer’s disease and helps to evaluate the efficacy of potential t...
Efficient chemical library design for high-throughput virtual screening and drug design requires a pre-screening filter pipeline capable of labeling aggregators, pan-assay interference compounds (PAINS), and rapid elimination of swill (REOS); identif...
Intrinsically disordered regions (IDRs) of transcription factors play an important biological role in liquid condensate formation and gene regulation. It is thus desirable to investigate the druggability of IDRs and how small-molecule binders can alt...
This article presents experimental evidence and computed molecular models of a potential interaction between receptor domain D5 of TrkB with the carboxyl-terminal domain of tetanus neurotoxin (Hc-TeNT). Computational simulations of a novel small cycl...
Peptide binders, serving as a critical drug modality bridging small-molecule compounds and protein macromolecules, can effectively mimic the secondary structural elements of natural proteins. Peptides exhibit unique physicochemical advantages when ta...
Autophagy plays a central role in cellular degradation and recycling pathways involving the formation of autophagosomes from cellular components. The Atg8 protein family, particularly LC3, is essential to this process, and dysregulation has been impl...
Alzheimer’s disease is driven by multiple molecular drivers, including the pathological behavior of two intrinsically disordered proteins, amyloid-β (Aβ) and tau, whose aggregation is regulated by sequence-encoded ensembles and liquid...
Peptide research has increased during the last years due to their applications as biomarkers, therapeutic alternatives or as antigenic sub-units in vaccines. The implementation of computational resources have facilitated the identification of novel s...
Background/Objectives: Microcolins A–M are cytotoxic marine lipopeptides produced by the cyanobacterium Moorena producens, also known as Lyngbya majuscula. Recent studies have shown that two compounds in the series, microcolins B and H, ca...
High-entropy alloys (HEAs) have drawn substantial attention on account of their outstanding properties. Additive manufacturing (AM), which has emerged as a successful approach for fabricating metallic materials, allows for the production of complex c...
The role of G-quadruplexes in human cancers is increasingly well-defined. Accordingly, G-quadruplexes can be suitable drug targets and many small molecules have been identified to date as G-quadruplex binders, some using computer-based design methods...
Porous asphalt concrete (PAC) relies on coarse- aggregate interlocking, but existing design methods lack quantitative skeleton evaluation and may introduce volumetric conversion errors. This study proposes a method combining California Bearing Ratio...
Target identification and evaluation is a critical step in the drug discovery process. Although time-intensive and complex, the challenge becomes even more acute in the realm of infectious disease, where the rapid emergence of new viruses, the swift...
This study aimed to optimize modified starch from Mangifera indica (mango) fruit using acid hydrolysis and pre-gelatinization via computer-assisted techniques as a substituent for pharmaceutical tableting excipients. The hydrolysis and microwave-assi...
Porous ceramics have garnered widespread attention in high-temperature insulation, aerospace, and other fields due to their excellent thermal stability, low density, and superior thermal insulation performance. However, traditional preparation techno...
Application of three-dimensional (3D) woven composites is growing as an alternative to the use of ply-based composite materials. However, the design, analysis, modeling, and optimization of these materials is more challenging due to their complex and...
Thermal damage due to microstructure changes will occur in propellants under thermal stimulation. It can significantly affect the sensitization, combustion, and other properties of the propellant, which, in turn, affects the impact safety of the soli...
The Toll-Like Receptor 7 (TLR7) is an endosomal membrane receptor involved in the innate immune system response. Its best-known small molecule activators are imidazoquinoline derivatives such as imiquimod (R-837) and resiquimod (R-848). Recently, an...
In the search for new chemical scaffolds able to afford NLRP3 inflammasome inhibitors, we used a pharmacophore-hybridization strategy by combining the structure of the acrylic acid derivative INF39 with the 1-(piperidin-4-yl)1,3-dihydro-2H-benzo[d]im...
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